2-ethyl-4-(2-fluoro-6-methoxybenzoyl)-1-(propan-2-yl)piperazine

• ChemBase编号: 373426
• 分子式: C17H25FN2O2
• 平均质量: 308.3910032
• 单一同位素质量: 308.19000627
• SMILES: C(=O)(N1CC(N(CC1)C(C)C)CC)c1c(F)cccc1OC
• Canonical SMILES: CCC1CN(CCN1C(C)C)C(=O)c1c(F)cccc1OC
• InChI: InChI=1S/C17H25FN2O2/c1-5-13-11-19(9-10-20(13)12(2)3)17(21)16-14(18)7-6-8-15(16)22-4/h6-8,12-13H,5,9-11H2,1-4H3
• InChIKey: FTVLBKWATMVILN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-ethyl-4-(2-fluoro-6-methoxybenzoyl)-1-(propan-2-yl)piperazine
• IUPAC传统名: 2-ethyl-4-(2-fluoro-6-methoxybenzoyl)-1-isopropylpiperazine
• 别名: 2-ethyl-4-(2-fluoro-6-methoxybenzoyl)-1-isopropylpiperazine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.608242
• LogD (pH = 7.4): 2.3211539
• Log P: 2.8158689
• 摩尔折射率: 85.7697 cm^3
• 极化性: 32.719105 Å^3
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.21
• LOG S: -3.34
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 4